ACCESSION: MSBNK-Eawag-EQ01147455
RECORD_TITLE: 7-3-FTCA; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11474

CH$NAME: 7-3-FTCA
CH$NAME: 2H,2H,3H,3H-Perfluorodecanoic acid
CH$NAME: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₅F₁₅O₂
CH$EXACT_MASS: 442.0050027
CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)
CH$LINK: CHEBI 177067
CH$LINK: PUBCHEM CID:2783376
CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2063518

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.868 min

MS$FOCUSED_ION: BASE_PEAK 440.9973
MS$FOCUSED_ION: PRECURSOR_M/Z 440.9977
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-014j-5691000000-7dac84da48acc61a9100
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9886 CFO2- 1 62.9888 -2.51
  68.996 CF3- 1 68.9958 3.14
  92.9958 C3F3- 1 92.9958 0.11
  97.9974 C5F2- 1 97.9974 0.52
  116.9959 C5F3- 1 116.9958 0.89
  147.9943 C6F4- 1 147.9942 0.99
  166.9927 C6F5- 1 166.9926 0.57
  197.9907 C7F6- 1 197.991 -1.42
  216.9895 C7F7- 2 216.9894 0.78
  242.9868 C3HF10O- 2 242.9873 -1.95
  266.9862 C8F9- 3 266.9862 -0.02
  316.9828 C9F11- 2 316.983 -0.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9886 1495129 207
  68.996 420972.7 58
  92.9958 2104961 292
  97.9974 2069187.6 287
  116.9959 955447.5 132
  147.9943 2798543.8 388
  166.9927 985616.5 136
  197.9907 2491950.5 346
  216.9895 1811592.8 251
  242.9868 1500697.6 208
  266.9862 7191359 999
  316.9828 1788139.9 248
//